5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one

C13H11N3O4 — CID 129155592

IUPAC5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one
SMILESC=CC(=O)n1c(=O)n(C(=C)C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H11N3O4/c1-4-12(17)15-11-7-9(16(19)20)5-6-10(11)14(8(2)3)13(15)18/h4-7H,1-2H2,3H3
InChIKeyNSTHXMZRELJCQS-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.03
Rot. Bonds3

About 5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one

5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one (PubChem CID 129155592) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one
PubChem CID129155592
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one
SMILESC=CC(=O)n1c(=O)n(C(=C)C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H11N3O4/c1-4-12(17)15-11-7-9(16(19)20)5-6-10(11)14(8(2)3)13(15)18/h4-7H,1-2H2,3H3
InChIKeyNSTHXMZRELJCQS-UHFFFAOYSA-N
XLogP2.03
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one?
The IUPAC name of 5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one (CID 129155592) is 5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one.
What is the SMILES notation for 5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one?
The canonical SMILES for 5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one is C=CC(=O)n1c(=O)n(C(=C)C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one?
The InChIKey is NSTHXMZRELJCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-4-12(17)15-11-7-9(16(19)20)5-6-10(11)14(8(2)3)13(15)18/h4-7H,1-2H2,3H3.
What are the key properties of 5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one?
5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one has a molecular weight of 273.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-prop-2-enoyl-1-prop-1-en-2-ylbenzimidazol-2-one is sourced from PubChem (CID 129155592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).